GENERAL INFO

Title: 000059137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.763818827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8400 0.3283 -0.5794 2.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1391 -89.5297 -97.5147 -9.9448 1.8627 -1.2991

JOB |

Energies

Energy Value Units
SCF Done: -672.763828426 Eh
Zero-point correction 0.276183 Eh
Thermal correction to Energy 0.291690 Eh
Thermal correction to Enthalpy 0.292634 Eh
Thermal correction to Gibbs Free Energy 0.233796 Eh
Sum of electronic and zero-point Energies -672.487645 Eh
Sum of electronic and thermal Energies -672.472139 Eh
Sum of electronic and thermal Enthalpies -672.471194 Eh
Sum of electronic and thermal Free Energies -672.530033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8614 -0.4083 0.3953 2.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9409 -89.0522 -97.8643 9.8661 -0.6331 -0.3961

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